[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one

C84H147O19- — CID 157273362

About [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one

[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one (PubChem CID 157273362) has the molecular formula C84H147O19- and a molecular weight of 1461.08 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one
• PubChem CID: 157273362
• Molecular Formula: C84H147O19-
• Molecular Weight: 1461.08 g/mol
• Exact Mass: 1460.05
• IUPAC Name: [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C[O-])[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2
• InChI: InChI=1S/C42H73O10.C42H74O9/c1-16-31-42(21-45-42)36-25(5)33(51-41(14,15)52-36)22(2)18-40(12,13)35(50-38-24(4)30(20-43)17-23(3)46-38)26(6)34(27(7)37(44)48-31)49-32-19-39(10,11)28(8)29(9)47-32;1-17-31-42(21-44-42)36-26(6)33(50-41(15,16)51-36)23(3)19-40(13,14)35(49-38-25(5)22(2)18-24(4)45-38)27(7)34(28(8)37(43)47-31)48-32-20-39(11,12)29(9)30(10)46-32/h22-36,38H,16-21H2,1-15H3;22-36,38H,17-21H2,1-16H3/q-1;/t22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32?,33+,34+,35-,36-,38?,42-;22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,42+/m10/s1
• InChIKey: AYUJOAZUMITYFC-YPYBEDFESA-N
• XLogP: 15.43
• TPSA: 211.48 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1461.08
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one?

The IUPAC name of [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one (CID 157273362) is [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one.

What is the SMILES notation for [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one?

The canonical SMILES for [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C[O-])[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2.

What is the InChIKey of [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one?

The InChIKey is AYUJOAZUMITYFC-YPYBEDFESA-N. The full InChI is InChI=1S/C42H73O10.C42H74O9/c1-16-31-42(21-45-42)36-25(5)33(51-41(14,15)52-36)22(2)18-40(12,13)35(50-38-24(4)30(20-43)17-23(3)46-38)26(6)34(27(7)37(44)48-31)49-32-19-39(10,11)28(8)29(9)47-32;1-17-31-42(21-44-42)36-26(6)33(50-41(15,16)51-36)23(3)19-40(13,14)35(49-38-25(5)22(2)18-24(4)45-38)27(7)34(28(8)37(43)47-31)48-32-20-39(11,12)29(9)30(10)46-32/h22-36,38H,16-21H2,1-15H3;22-36,38H,17-21H2,1-16H3/q-1;/t22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32?,33+,34+,35-,36-,38?,42-;22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32?,33-,34-,35+,36+,38?,42+/m10/s1.

What are the key properties of [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one?

[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one has a molecular weight of 1461.08 g/mol, XLogP of 15.43, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate;(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-5-one is sourced from PubChem (CID 157273362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).